Chemical ID: 4605349

CC(C)(C)N(Cc1ccc(cc1)F)C(=O)C=CC(=O)O
Chemical ID:
4605349
Name [?]:
4-[(4-fluorophenyl)methyl-tert-butyl-amino]-4-oxo-but-2-enoic acid
SMILES [?]:
CC(C)(C)N(Cc1ccc(cc1)F)C(=O)C=CC(=O)O
InChi [?]:
InChI=1/C15H18FNO3/c1-15(2,3)17(13(18)8-9-14(19)20)10-11-4-6-12(16)7-5-11/h4-9H,10H2,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,8,12,9,11,16,17,6,7,10,14,18,2,13,5,15,19,20/E:(1,2,3)(4,5)(6,7)(19,20)/rA:20nCCCCNCCCCCCCFCOCCCOO/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;d7s11;s10;s5;d14;s14;w16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H18FNO3
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:6.75457
Area:436.553
Solvation:-4.15926
Coulombic:-46.5676
Bond Count [?]
All:20
Single:14
Double:6
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:279.307
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.69
LogP (Chemaxon):2.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue